3-({2-[4-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]-2-oxoethyl}(methyl)amino)-1λ6-thiolane-1,1-dione

• ChemBase编号: 541399
• 分子式: C17H28N4O3S
• 平均质量: 368.49422
• 单一同位素质量: 368.18821178
• SMILES: S1(=O)(=O)CC(N(CC(=O)N2CCC(c3n(ccn3)CC)CC2)C)CC1
• Canonical SMILES: CCn1ccnc1C1CCN(CC1)C(=O)CN(C1CCS(=O)(=O)C1)C
• InChI: InChI=1S/C17H28N4O3S/c1-3-20-10-7-18-17(20)14-4-8-21(9-5-14)16(22)12-19(2)15-6-11-25(23,24)13-15/h7,10,14-15H,3-6,8-9,11-13H2,1-2H3
• InChIKey: IXUOQKNLIMTUJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({2-[4-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]-2-oxoethyl}(methyl)amino)-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-({2-[4-(1-ethylimidazol-2-yl)piperidin-1-yl]-2-oxoethyl}(methyl)amino)-1λ^6-thiolane-1,1-dione
• 别名: (1,1-dioxidotetrahydro-3-thienyl){2-[4-(1-ethyl-1H-imidazol-2-yl)-1-piperidinyl]-2-oxoethyl}methylamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.0229475
• LogD (pH = 7.4): -1.0923902
• Log P: -1.0565732
• 摩尔折射率: 97.0763 cm^3
• 极化性: 38.334225 Å^3
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.51
• LOG S: -2.76
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 5